Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2376111-92-9 / 3-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Basic Information
CAS
2376111-92-9
Multi CAS
No
Molecular Formula
C17H35NO9
Molecular Weight
397.500000
Exact Mass
397.231182
SMILES
C(COCCOCCOCCOCCOCCOCCOCCN)C(=O)O
InChI
InChI=1S/C17H35NO9/c18-2-4-22-6-8-24-10-12-26-14-16-27-15-13-25-11-9-23-7-5-21-3-1-17(19)20/h1-16,18H2,(H,19,20)
InChIKey
IQXCHVHWNHSNMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.94
Rotatable bonds
23
H-bond acceptors
9
H-bond donors
2
Molar refractivity
97.04
TPSA
127.93
LogP / Solubility
WLOGP
-0.46
MLOGP
-0.38
XLogP3
-4.5
Consensus LogP
-1.78
Log S (ESOL)
-0.49
Class (ESOL)
Very soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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